lithium(1+) ion 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate

• ChemBase ID: 237385
• Molecular Formular: C5H5LiN2O3
• Molecular Mass: 148.0458
• Monoisotopic Mass: 148.04602158
• SMILES: n1c(oc(n1)C)CC(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)Cc1nnc(o1)C.[Li+]
• InChI: InChI=1S/C5H6N2O3.Li/c1-3-6-7-4(10-3)2-5(8)9;/h2H2,1H3,(H,8,9);/q;+1/p-1
• InChIKey: AMOPLENCEUBOKI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate
• IUPAC Traditional name: lithium(1+) ion 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate
• Synonyms: lithium(1+) ion 2-(5-methyl-1,3,4-oxadiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD22369943
• PubChem SID: 164293295
• PubChem CID: 71755920

CALCULATED PROPERTIES

• Acid pKa: 3.3451028
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0469403
• LogD (pH = 7.4): -4.3231096
• Log P: -0.90695655
• Molar Refractivity: 43.0462 cm^3
• Polarizability: 11.518514 Å^3
• Polar Surface Area: 79.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -5.705

Product Information

• Purity: 95%